[
  {
    "molid": "mol4309",
    "smiles": "N=C(N)Nc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)Nc1nnn[nH]1",
        "std_free_energy": -5.302711486816406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)Nc1n[nH+]n[nH]1",
        "std_free_energy": 0.3735390603542328,
        "relative_population": 0.26743097312890995
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)Nc1[nH]nn[nH+]1",
        "std_free_energy": 1.3153325319290161,
        "relative_population": 0.10427879328079206
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])Nc1nnn[nH]1",
        "std_free_energy": -0.02055247873067856,
        "relative_population": 0.3966098404257168
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)Nc1nn[nH+][nH]1",
        "std_free_energy": 0.5170417428016663,
        "relative_population": 0.23168039316458128
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]